5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide

C11H9ClN4O4 — CID 61053482

IUPAC5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1noc(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H9ClN4O4/c1-6-14-10(20-15-6)5-13-11(17)8-4-7(12)2-3-9(8)16(18)19/h2-4H,5H2,1H3,(H,13,17)
InChIKeyDGJFRZPWPAVDOY-UHFFFAOYSA-N
MW296.67 g/mol
LogP1.87
Rot. Bonds4

About 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide

5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide (PubChem CID 61053482) has the molecular formula C11H9ClN4O4 and a molecular weight of 296.67 g/mol. Its IUPAC name is 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide
PubChem CID61053482
Molecular FormulaC11H9ClN4O4
Molecular Weight296.67 g/mol
Exact Mass296.03
IUPAC Name5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1noc(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H9ClN4O4/c1-6-14-10(20-15-6)5-13-11(17)8-4-7(12)2-3-9(8)16(18)19/h2-4H,5H2,1H3,(H,13,17)
InChIKeyDGJFRZPWPAVDOY-UHFFFAOYSA-N
XLogP1.87
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733138
2-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrobenzamide
CID 56801772
5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 121122589
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-2-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 62186371
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861027
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
3-hydrazinyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide
CID 115549495
5-chloro-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitrobenzamide
CID 56804285
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-nitrobenzamide
CID 60629816
5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 68546575

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide (CID 61053482) is 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide is Cc1noc(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide?
The InChIKey is DGJFRZPWPAVDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O4/c1-6-14-10(20-15-6)5-13-11(17)8-4-7(12)2-3-9(8)16(18)19/h2-4H,5H2,1H3,(H,13,17).
What are the key properties of 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide?
5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide has a molecular weight of 296.67 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 61053482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).